FMO DATABASE

FMODB ID: GYQ11

Calculation Name: 2C0L-A-Xray372

Preferred Name: Non-specific lipid-transfer protein

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2C0L

Chain ID: A

ChEMBL ID: CHEMBL5950

UniProt ID: P22307

Base Structure: X-ray

Registration Date: 2023-09-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	292
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4128925.48322
FMO2-HF: Nuclear repulsion	4014545.862778
FMO2-HF: Total energy	-114379.620442
FMO2-MP2: Total energy	-114712.167979

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:335:HIS)

Summations of interaction energy for fragment #1(A:335:HIS)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-195.361	-186.409	25.381	-15.581	-18.752	-0.142

Interaction energy analysis for fragmet #1(A:335:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.872 / q_NPA : 0.910

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	337	GLN	0	0.012	-0.006	3.035	2.002	4.643	0.010	-1.311	-1.339	0.001
4	A	338	PRO	0	-0.004	0.003	2.831	-4.217	-3.195	0.121	-0.200	-0.944	-0.001
5	A	339	PHE	0	0.056	0.038	4.173	1.050	1.176	0.001	-0.017	-0.110	0.000
6	A	340	GLU	-1	-0.790	-0.907	7.606	-25.119	-25.119	0.000	0.000	0.000	0.000
7	A	341	GLU	-1	-0.885	-0.922	1.676	-117.937	-119.851	16.895	-8.698	-6.283	-0.102
8	A	342	GLY	0	0.039	0.017	5.735	1.500	1.500	0.000	0.000	0.000	0.000
9	A	343	LEU	0	0.015	0.006	8.114	2.484	2.484	0.000	0.000	0.000	0.000
10	A	344	ARG	1	0.869	0.957	5.407	40.616	40.616	0.000	0.000	0.000	0.000
11	A	345	ARG	1	0.831	0.900	3.358	50.901	51.071	0.001	-0.026	-0.145	0.000
12	A	346	LEU	0	-0.008	-0.009	9.757	1.833	1.833	0.000	0.000	0.000	0.000
13	A	347	GLN	0	-0.040	-0.017	12.683	2.585	2.585	0.000	0.000	0.000	0.000
14	A	348	GLU	-1	-0.940	-0.982	9.536	-29.618	-29.618	0.000	0.000	0.000	0.000
15	A	349	GLY	0	0.042	0.035	13.663	0.864	0.864	0.000	0.000	0.000	0.000
16	A	350	ASP	-1	-0.826	-0.884	8.866	-30.467	-30.467	0.000	0.000	0.000	0.000
17	A	351	LEU	0	0.039	0.003	11.123	-2.212	-2.212	0.000	0.000	0.000	0.000
18	A	352	PRO	0	0.022	0.014	12.273	-1.070	-1.070	0.000	0.000	0.000	0.000
19	A	353	ASN	0	-0.024	-0.032	6.801	-3.961	-3.961	0.000	0.000	0.000	0.000
20	A	354	ALA	0	0.023	0.016	8.249	-3.686	-3.686	0.000	0.000	0.000	0.000
21	A	355	VAL	0	-0.022	-0.001	9.851	-0.731	-0.731	0.000	0.000	0.000	0.000
22	A	356	LEU	0	0.036	0.020	8.217	-0.633	-0.633	0.000	0.000	0.000	0.000
23	A	357	LEU	0	-0.070	-0.016	3.235	-4.401	-3.694	0.052	-0.152	-0.607	0.000
24	A	358	PHE	0	0.012	0.001	6.392	-0.543	-0.543	0.000	0.000	0.000	0.000
25	A	359	GLU	-1	-0.837	-0.931	9.214	-21.474	-21.474	0.000	0.000	0.000	0.000
26	A	360	ALA	0	-0.038	-0.022	4.615	0.574	0.654	-0.001	-0.002	-0.077	0.000
27	A	361	ALA	0	-0.054	-0.026	6.533	0.008	0.008	0.000	0.000	0.000	0.000
28	A	362	VAL	0	0.006	-0.002	7.799	1.458	1.458	0.000	0.000	0.000	0.000
29	A	363	GLN	0	-0.038	-0.017	8.103	-0.066	-0.066	0.000	0.000	0.000	0.000
30	A	364	GLN	0	-0.091	-0.041	4.246	1.400	1.468	-0.001	-0.008	-0.059	0.000
31	A	365	ASP	-1	-0.826	-0.921	8.755	-17.672	-17.672	0.000	0.000	0.000	0.000
32	A	366	PRO	0	0.010	0.013	11.897	0.292	0.292	0.000	0.000	0.000	0.000
33	A	367	LYS	1	0.914	0.952	14.672	14.777	14.777	0.000	0.000	0.000	0.000
34	A	368	HIS	0	0.072	0.055	10.715	1.829	1.829	0.000	0.000	0.000	0.000
35	A	369	MET	0	-0.023	-0.001	14.610	-0.373	-0.373	0.000	0.000	0.000	0.000
36	A	370	GLU	-1	-0.810	-0.917	15.145	-17.178	-17.178	0.000	0.000	0.000	0.000
37	A	371	ALA	0	0.012	0.008	11.068	-0.489	-0.489	0.000	0.000	0.000	0.000
38	A	372	TRP	0	0.012	-0.015	12.811	-0.272	-0.272	0.000	0.000	0.000	0.000
39	A	373	GLN	0	-0.007	0.005	15.710	1.228	1.228	0.000	0.000	0.000	0.000
40	A	374	TYR	0	0.008	0.004	13.750	0.473	0.473	0.000	0.000	0.000	0.000
41	A	375	LEU	0	-0.058	0.007	12.434	-0.124	-0.124	0.000	0.000	0.000	0.000
42	A	376	GLY	0	0.015	-0.004	14.527	0.474	0.474	0.000	0.000	0.000	0.000
43	A	377	THR	0	-0.009	-0.012	18.160	0.356	0.356	0.000	0.000	0.000	0.000
44	A	378	THR	0	0.025	-0.005	13.602	0.207	0.207	0.000	0.000	0.000	0.000
45	A	379	GLN	0	0.012	-0.014	15.360	0.605	0.605	0.000	0.000	0.000	0.000
46	A	380	ALA	0	0.010	0.015	18.030	0.675	0.675	0.000	0.000	0.000	0.000
47	A	381	GLU	-1	-0.848	-0.929	18.634	-16.314	-16.314	0.000	0.000	0.000	0.000
48	A	382	ASN	0	-0.016	-0.011	16.829	0.228	0.228	0.000	0.000	0.000	0.000
49	A	383	GLU	-1	-0.806	-0.882	18.962	-12.400	-12.400	0.000	0.000	0.000	0.000
50	A	384	GLN	0	0.010	0.023	19.015	0.841	0.841	0.000	0.000	0.000	0.000
51	A	385	GLU	-1	-0.701	-0.806	21.495	-12.831	-12.831	0.000	0.000	0.000	0.000
52	A	386	LEU	0	0.028	0.012	23.797	-0.094	-0.094	0.000	0.000	0.000	0.000
53	A	387	LEU	0	-0.009	-0.006	17.675	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	388	ALA	0	0.020	0.017	19.497	-0.452	-0.452	0.000	0.000	0.000	0.000
55	A	389	ILE	0	0.028	0.012	20.682	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	390	SER	0	-0.069	-0.024	20.225	0.291	0.291	0.000	0.000	0.000	0.000
57	A	391	ALA	0	0.016	0.007	16.951	0.088	0.088	0.000	0.000	0.000	0.000
58	A	392	LEU	0	0.018	0.022	18.736	-0.071	-0.071	0.000	0.000	0.000	0.000
59	A	393	ARG	1	0.883	0.940	21.347	12.430	12.430	0.000	0.000	0.000	0.000
60	A	394	ARG	1	0.825	0.925	18.129	15.068	15.068	0.000	0.000	0.000	0.000
61	A	395	CYS	0	-0.073	-0.025	19.078	0.114	0.114	0.000	0.000	0.000	0.000
62	A	396	LEU	0	0.037	0.012	20.345	0.320	0.320	0.000	0.000	0.000	0.000
63	A	397	GLU	-1	-0.887	-0.944	22.980	-12.244	-12.244	0.000	0.000	0.000	0.000
64	A	398	LEU	0	-0.137	-0.056	18.426	0.122	0.122	0.000	0.000	0.000	0.000
65	A	399	LYS	1	0.794	0.873	22.655	12.070	12.070	0.000	0.000	0.000	0.000
66	A	400	PRO	0	0.037	0.020	24.420	-0.081	-0.081	0.000	0.000	0.000	0.000
67	A	401	ASP	-1	-0.806	-0.881	27.344	-11.102	-11.102	0.000	0.000	0.000	0.000
68	A	402	ASN	0	-0.021	-0.034	20.991	0.220	0.220	0.000	0.000	0.000	0.000
69	A	403	GLN	0	0.047	0.013	25.195	-0.183	-0.183	0.000	0.000	0.000	0.000
70	A	404	THR	0	0.027	0.020	21.229	0.389	0.389	0.000	0.000	0.000	0.000
71	A	405	ALA	0	0.019	-0.004	21.687	-0.077	-0.077	0.000	0.000	0.000	0.000
72	A	406	LEU	0	-0.035	-0.009	23.293	0.156	0.156	0.000	0.000	0.000	0.000
73	A	407	MET	0	0.019	0.022	26.750	0.277	0.277	0.000	0.000	0.000	0.000
74	A	408	ALA	0	0.001	-0.002	23.119	0.160	0.160	0.000	0.000	0.000	0.000
75	A	409	LEU	0	-0.011	0.000	25.028	0.090	0.090	0.000	0.000	0.000	0.000
76	A	410	ALA	0	0.028	0.011	26.376	0.309	0.309	0.000	0.000	0.000	0.000
77	A	411	VAL	0	-0.008	0.010	27.273	0.348	0.348	0.000	0.000	0.000	0.000
78	A	412	SER	0	-0.013	-0.024	25.038	0.100	0.100	0.000	0.000	0.000	0.000
79	A	413	PHE	0	-0.023	-0.036	27.535	0.155	0.155	0.000	0.000	0.000	0.000
80	A	414	THR	0	-0.005	-0.017	30.602	0.462	0.462	0.000	0.000	0.000	0.000
81	A	415	ASN	0	-0.070	-0.040	27.726	0.552	0.552	0.000	0.000	0.000	0.000
82	A	416	GLU	-1	-0.941	-0.971	29.245	-10.663	-10.663	0.000	0.000	0.000	0.000
83	A	417	SER	0	-0.025	-0.011	32.031	0.360	0.360	0.000	0.000	0.000	0.000
84	A	418	LEU	0	-0.053	-0.009	31.285	0.316	0.316	0.000	0.000	0.000	0.000
85	A	419	GLN	0	0.032	0.014	35.013	-0.034	-0.034	0.000	0.000	0.000	0.000
86	A	420	ARG	1	0.822	0.901	37.255	7.802	7.802	0.000	0.000	0.000	0.000
87	A	421	GLN	0	0.075	0.032	32.675	0.102	0.102	0.000	0.000	0.000	0.000
88	A	422	ALA	0	0.028	0.020	32.570	-0.228	-0.228	0.000	0.000	0.000	0.000
89	A	423	CYS	0	-0.020	-0.003	33.621	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	424	GLU	-1	-0.872	-0.952	35.187	-8.432	-8.432	0.000	0.000	0.000	0.000
91	A	425	ILE	0	-0.013	-0.001	29.044	-0.024	-0.024	0.000	0.000	0.000	0.000
92	A	426	LEU	0	0.028	0.017	32.011	-0.140	-0.140	0.000	0.000	0.000	0.000
93	A	427	ARG	1	0.766	0.855	33.849	7.859	7.859	0.000	0.000	0.000	0.000
94	A	428	ASP	-1	-0.813	-0.886	32.128	-9.006	-9.006	0.000	0.000	0.000	0.000
95	A	429	TRP	0	0.006	0.003	28.916	0.108	0.108	0.000	0.000	0.000	0.000
96	A	430	LEU	0	-0.007	0.015	31.997	-0.027	-0.027	0.000	0.000	0.000	0.000
97	A	431	ARG	1	0.781	0.854	34.815	8.916	8.916	0.000	0.000	0.000	0.000
98	A	432	TYR	0	-0.029	-0.014	30.945	0.194	0.194	0.000	0.000	0.000	0.000
99	A	433	THR	0	0.031	0.016	31.869	-0.366	-0.366	0.000	0.000	0.000	0.000
100	A	434	PRO	0	-0.044	-0.039	32.196	0.317	0.317	0.000	0.000	0.000	0.000
101	A	435	ALA	0	-0.020	0.002	35.286	0.236	0.236	0.000	0.000	0.000	0.000
102	A	436	TYR	0	-0.021	-0.056	35.420	0.349	0.349	0.000	0.000	0.000	0.000
103	A	437	ALA	0	0.034	0.039	36.978	0.149	0.149	0.000	0.000	0.000	0.000
104	A	438	HIS	0	-0.034	-0.009	38.613	0.029	0.029	0.000	0.000	0.000	0.000
105	A	439	LEU	0	-0.021	0.006	40.853	0.212	0.212	0.000	0.000	0.000	0.000
106	A	440	VAL	0	-0.120	-0.066	39.106	0.189	0.189	0.000	0.000	0.000	0.000
107	A	454	PRO	0	0.032	0.008	49.404	0.009	0.009	0.000	0.000	0.000	0.000
108	A	455	SER	0	0.045	0.005	49.019	-0.137	-0.137	0.000	0.000	0.000	0.000
109	A	456	LYS	1	0.993	0.992	50.269	5.836	5.836	0.000	0.000	0.000	0.000
110	A	457	ARG	1	1.021	1.028	43.197	7.132	7.132	0.000	0.000	0.000	0.000
111	A	458	ILE	0	-0.037	-0.010	45.234	-0.135	-0.135	0.000	0.000	0.000	0.000
112	A	459	LEU	0	0.024	0.000	46.044	-0.101	-0.101	0.000	0.000	0.000	0.000
113	A	460	GLY	0	0.030	0.022	47.237	-0.019	-0.019	0.000	0.000	0.000	0.000
114	A	461	SER	0	-0.006	-0.016	41.810	-0.125	-0.125	0.000	0.000	0.000	0.000
115	A	462	LEU	0	0.009	0.010	42.591	-0.162	-0.162	0.000	0.000	0.000	0.000
116	A	463	LEU	0	-0.010	0.001	44.781	0.001	0.001	0.000	0.000	0.000	0.000
117	A	464	SER	0	0.028	-0.002	41.568	-0.069	-0.069	0.000	0.000	0.000	0.000
118	A	465	ASP	-1	-0.831	-0.916	43.048	-7.052	-7.052	0.000	0.000	0.000	0.000
119	A	466	SER	0	-0.082	-0.037	45.655	0.099	0.099	0.000	0.000	0.000	0.000
120	A	467	LEU	0	-0.047	-0.012	39.114	0.011	0.011	0.000	0.000	0.000	0.000
121	A	468	PHE	0	0.041	0.013	40.560	-0.066	-0.066	0.000	0.000	0.000	0.000
122	A	469	LEU	0	-0.021	-0.001	42.295	-0.076	-0.076	0.000	0.000	0.000	0.000
123	A	470	GLU	-1	-0.791	-0.869	43.773	-7.260	-7.260	0.000	0.000	0.000	0.000
124	A	471	VAL	0	-0.007	-0.009	37.734	-0.014	-0.014	0.000	0.000	0.000	0.000
125	A	472	LYS	1	0.875	0.945	40.806	7.122	7.122	0.000	0.000	0.000	0.000
126	A	473	GLU	-1	-0.934	-0.980	42.151	-6.596	-6.596	0.000	0.000	0.000	0.000
127	A	474	LEU	0	-0.064	-0.022	41.393	0.050	0.050	0.000	0.000	0.000	0.000
128	A	475	PHE	0	0.033	0.008	34.510	-0.050	-0.050	0.000	0.000	0.000	0.000
129	A	476	LEU	0	-0.013	-0.009	40.416	0.020	0.020	0.000	0.000	0.000	0.000
130	A	477	ALA	0	-0.087	-0.046	43.606	0.104	0.104	0.000	0.000	0.000	0.000
131	A	478	ALA	0	0.029	0.009	39.404	0.066	0.066	0.000	0.000	0.000	0.000
132	A	479	VAL	0	0.000	0.002	40.143	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	480	ARG	1	0.899	0.943	42.251	6.886	6.886	0.000	0.000	0.000	0.000
134	A	481	LEU	0	-0.057	-0.016	41.803	0.175	0.175	0.000	0.000	0.000	0.000
135	A	482	ASP	-1	-0.785	-0.845	42.435	-7.307	-7.307	0.000	0.000	0.000	0.000
136	A	483	PRO	0	-0.037	-0.003	43.184	-0.121	-0.121	0.000	0.000	0.000	0.000
137	A	484	THR	0	-0.131	-0.086	45.021	0.065	0.065	0.000	0.000	0.000	0.000
138	A	485	SER	0	-0.073	-0.053	39.707	-0.148	-0.148	0.000	0.000	0.000	0.000
139	A	486	ILE	0	0.013	-0.004	36.688	0.066	0.066	0.000	0.000	0.000	0.000
140	A	487	ASP	-1	-0.750	-0.836	34.064	-9.621	-9.621	0.000	0.000	0.000	0.000
141	A	488	PRO	0	0.013	-0.011	31.139	0.123	0.123	0.000	0.000	0.000	0.000
142	A	489	ASP	-1	-0.787	-0.871	29.141	-11.193	-11.193	0.000	0.000	0.000	0.000
143	A	490	VAL	0	0.006	-0.001	31.991	0.031	0.031	0.000	0.000	0.000	0.000
144	A	491	GLN	0	0.009	0.006	35.434	0.119	0.119	0.000	0.000	0.000	0.000
145	A	492	CYS	0	-0.043	-0.011	30.556	-0.055	-0.055	0.000	0.000	0.000	0.000
146	A	493	GLY	0	0.024	0.002	33.134	0.003	0.003	0.000	0.000	0.000	0.000
147	A	494	LEU	0	-0.034	-0.015	34.180	0.163	0.163	0.000	0.000	0.000	0.000
148	A	495	GLY	0	0.048	0.021	36.150	0.210	0.210	0.000	0.000	0.000	0.000
149	A	496	VAL	0	-0.020	-0.009	31.702	0.043	0.043	0.000	0.000	0.000	0.000
150	A	497	LEU	0	-0.004	-0.014	35.045	0.169	0.169	0.000	0.000	0.000	0.000
151	A	498	PHE	0	-0.031	-0.031	38.198	0.239	0.239	0.000	0.000	0.000	0.000
152	A	499	ASN	0	-0.032	-0.038	36.331	0.101	0.101	0.000	0.000	0.000	0.000
153	A	500	LEU	0	-0.045	-0.013	35.656	0.102	0.102	0.000	0.000	0.000	0.000
154	A	501	SER	0	-0.052	-0.058	39.124	0.087	0.087	0.000	0.000	0.000	0.000
155	A	502	GLY	0	0.038	0.027	41.844	0.194	0.194	0.000	0.000	0.000	0.000
156	A	503	GLU	-1	-0.821	-0.843	43.279	-7.078	-7.078	0.000	0.000	0.000	0.000
157	A	504	TYR	0	0.058	0.006	38.758	-0.047	-0.047	0.000	0.000	0.000	0.000
158	A	505	ASP	-1	-0.846	-0.930	41.157	-7.243	-7.243	0.000	0.000	0.000	0.000
159	A	506	LYS	1	0.860	0.919	42.991	6.911	6.911	0.000	0.000	0.000	0.000
160	A	507	ALA	0	0.002	0.006	37.828	-0.111	-0.111	0.000	0.000	0.000	0.000
161	A	508	VAL	0	0.010	0.011	37.984	-0.262	-0.262	0.000	0.000	0.000	0.000
162	A	509	ASP	-1	-0.888	-0.920	38.624	-7.614	-7.614	0.000	0.000	0.000	0.000
163	A	510	CYS	0	-0.069	-0.022	37.834	-0.050	-0.050	0.000	0.000	0.000	0.000
164	A	511	PHE	0	0.013	-0.015	32.574	-0.264	-0.264	0.000	0.000	0.000	0.000
165	A	512	THR	0	-0.017	-0.018	34.577	-0.265	-0.265	0.000	0.000	0.000	0.000
166	A	513	ALA	0	-0.009	-0.001	36.770	-0.057	-0.057	0.000	0.000	0.000	0.000
167	A	514	ALA	0	0.010	0.013	32.605	-0.070	-0.070	0.000	0.000	0.000	0.000
168	A	515	LEU	0	-0.012	-0.011	30.460	-0.226	-0.226	0.000	0.000	0.000	0.000
169	A	516	SER	0	-0.104	-0.061	33.235	-0.017	-0.017	0.000	0.000	0.000	0.000
170	A	517	VAL	0	-0.029	-0.003	32.395	0.050	0.050	0.000	0.000	0.000	0.000
171	A	518	ARG	1	0.705	0.802	27.090	11.077	11.077	0.000	0.000	0.000	0.000
172	A	519	PRO	0	0.056	0.035	29.704	-0.250	-0.250	0.000	0.000	0.000	0.000
173	A	520	ASN	0	0.003	-0.002	25.881	0.166	0.166	0.000	0.000	0.000	0.000
174	A	521	ASP	-1	-0.765	-0.876	25.312	-12.750	-12.750	0.000	0.000	0.000	0.000
175	A	522	TYR	0	0.006	-0.033	18.955	0.485	0.485	0.000	0.000	0.000	0.000
176	A	523	LEU	0	0.030	0.022	21.535	0.287	0.287	0.000	0.000	0.000	0.000
177	A	524	LEU	0	-0.076	-0.024	25.501	0.350	0.350	0.000	0.000	0.000	0.000
178	A	525	TRP	0	0.015	0.000	28.312	0.491	0.491	0.000	0.000	0.000	0.000
179	A	526	ASN	0	0.054	0.028	26.137	0.590	0.590	0.000	0.000	0.000	0.000
180	A	527	LYS	1	0.874	0.945	27.027	11.655	11.655	0.000	0.000	0.000	0.000
181	A	528	LEU	0	0.002	0.022	31.062	0.316	0.316	0.000	0.000	0.000	0.000
182	A	529	GLY	0	0.051	0.006	32.437	0.292	0.292	0.000	0.000	0.000	0.000
183	A	530	ALA	0	0.008	0.004	31.347	0.233	0.233	0.000	0.000	0.000	0.000
184	A	531	THR	0	-0.011	-0.011	33.346	0.287	0.287	0.000	0.000	0.000	0.000
185	A	532	LEU	0	-0.029	-0.003	36.282	0.281	0.281	0.000	0.000	0.000	0.000
186	A	533	ALA	0	-0.009	-0.006	35.262	0.223	0.223	0.000	0.000	0.000	0.000
187	A	534	ASN	0	-0.024	-0.007	35.087	0.192	0.192	0.000	0.000	0.000	0.000
188	A	535	GLY	0	-0.031	-0.012	38.648	0.214	0.214	0.000	0.000	0.000	0.000
189	A	536	ASN	0	-0.064	-0.037	40.802	0.113	0.113	0.000	0.000	0.000	0.000
190	A	537	GLN	0	-0.053	-0.013	40.678	0.276	0.276	0.000	0.000	0.000	0.000
191	A	538	SER	0	0.074	0.014	38.160	-0.283	-0.283	0.000	0.000	0.000	0.000
192	A	539	GLU	-1	-0.921	-0.945	37.454	-8.320	-8.320	0.000	0.000	0.000	0.000
193	A	540	GLU	-1	-0.872	-0.956	37.772	-7.941	-7.941	0.000	0.000	0.000	0.000
194	A	541	ALA	0	-0.013	-0.008	34.966	-0.245	-0.245	0.000	0.000	0.000	0.000
195	A	542	VAL	0	0.008	0.005	33.524	-0.406	-0.406	0.000	0.000	0.000	0.000
196	A	543	ALA	0	-0.017	-0.004	32.850	-0.327	-0.327	0.000	0.000	0.000	0.000
197	A	544	ALA	0	-0.006	0.006	32.864	-0.254	-0.254	0.000	0.000	0.000	0.000
198	A	545	TYR	0	0.009	-0.004	29.037	-0.460	-0.460	0.000	0.000	0.000	0.000
199	A	546	ARG	1	0.821	0.894	28.181	9.361	9.361	0.000	0.000	0.000	0.000
200	A	547	ARG	1	0.857	0.917	28.397	9.721	9.721	0.000	0.000	0.000	0.000
201	A	548	ALA	0	0.004	-0.013	26.125	-0.375	-0.375	0.000	0.000	0.000	0.000
202	A	549	LEU	0	-0.056	-0.026	23.227	-0.634	-0.634	0.000	0.000	0.000	0.000
203	A	550	GLU	-1	-0.878	-0.919	23.964	-10.728	-10.728	0.000	0.000	0.000	0.000
204	A	551	LEU	0	-0.079	-0.025	24.411	-0.297	-0.297	0.000	0.000	0.000	0.000
205	A	552	GLN	0	0.015	0.013	17.443	-0.638	-0.638	0.000	0.000	0.000	0.000
206	A	553	PRO	0	0.051	0.028	19.779	-0.022	-0.022	0.000	0.000	0.000	0.000
207	A	554	GLY	0	0.028	0.027	17.176	0.272	0.272	0.000	0.000	0.000	0.000
208	A	555	TYR	0	-0.036	-0.006	18.063	-0.289	-0.289	0.000	0.000	0.000	0.000
209	A	556	ILE	0	-0.033	-0.018	17.661	0.902	0.902	0.000	0.000	0.000	0.000
210	A	557	ARG	1	0.764	0.856	20.890	13.483	13.483	0.000	0.000	0.000	0.000
211	A	558	SER	0	-0.002	-0.004	23.772	0.670	0.670	0.000	0.000	0.000	0.000
212	A	559	ARG	1	0.815	0.909	21.994	13.908	13.908	0.000	0.000	0.000	0.000
213	A	560	TYR	0	-0.016	-0.014	25.011	0.403	0.403	0.000	0.000	0.000	0.000
214	A	561	ASN	0	0.024	-0.001	26.737	0.426	0.426	0.000	0.000	0.000	0.000
215	A	562	LEU	0	-0.004	0.016	28.413	0.469	0.469	0.000	0.000	0.000	0.000
216	A	563	GLY	0	0.052	0.024	29.108	0.383	0.383	0.000	0.000	0.000	0.000
217	A	564	ILE	0	0.010	-0.014	30.567	0.357	0.357	0.000	0.000	0.000	0.000
218	A	565	SER	0	-0.021	-0.016	32.958	0.400	0.400	0.000	0.000	0.000	0.000
219	A	566	CYS	0	-0.056	-0.027	32.833	0.279	0.279	0.000	0.000	0.000	0.000
220	A	567	ILE	0	-0.066	-0.034	34.303	0.247	0.247	0.000	0.000	0.000	0.000
221	A	568	ASN	0	-0.044	-0.026	36.866	0.225	0.225	0.000	0.000	0.000	0.000
222	A	569	LEU	0	-0.006	0.009	37.723	0.231	0.231	0.000	0.000	0.000	0.000
223	A	570	GLY	0	-0.004	0.007	39.951	0.123	0.123	0.000	0.000	0.000	0.000
224	A	571	ALA	0	0.008	0.023	36.462	0.042	0.042	0.000	0.000	0.000	0.000
225	A	572	HIS	0	-0.010	-0.029	35.502	-0.160	-0.160	0.000	0.000	0.000	0.000
226	A	573	ARG	1	0.830	0.908	32.671	9.138	9.138	0.000	0.000	0.000	0.000
227	A	574	GLU	-1	-0.725	-0.826	31.381	-10.000	-10.000	0.000	0.000	0.000	0.000
228	A	575	ALA	0	-0.013	-0.003	30.611	-0.403	-0.403	0.000	0.000	0.000	0.000
229	A	576	VAL	0	-0.015	-0.008	29.778	-0.409	-0.409	0.000	0.000	0.000	0.000
230	A	577	GLU	-1	-0.847	-0.926	28.123	-10.348	-10.348	0.000	0.000	0.000	0.000
231	A	578	HIS	0	0.038	-0.002	26.143	-0.946	-0.946	0.000	0.000	0.000	0.000
232	A	579	PHE	0	-0.026	-0.017	24.792	-0.626	-0.626	0.000	0.000	0.000	0.000
233	A	580	LEU	0	-0.023	-0.012	24.148	-0.630	-0.630	0.000	0.000	0.000	0.000
234	A	581	GLU	-1	-0.850	-0.933	22.034	-13.476	-13.476	0.000	0.000	0.000	0.000
235	A	582	ALA	0	-0.004	0.000	20.175	-0.940	-0.940	0.000	0.000	0.000	0.000
236	A	583	LEU	0	0.039	0.018	19.145	-1.023	-1.023	0.000	0.000	0.000	0.000
237	A	584	ASN	0	-0.003	0.007	19.010	-1.151	-1.151	0.000	0.000	0.000	0.000
238	A	585	MET	0	-0.030	-0.018	15.745	-1.212	-1.212	0.000	0.000	0.000	0.000
239	A	586	GLN	0	0.024	-0.007	14.403	-1.099	-1.099	0.000	0.000	0.000	0.000
240	A	587	ARG	1	0.884	0.930	14.359	13.746	13.746	0.000	0.000	0.000	0.000
241	A	588	LYS	1	0.864	0.932	13.107	18.162	18.162	0.000	0.000	0.000	0.000
242	A	589	SER	0	-0.043	-0.011	10.197	-3.018	-3.018	0.000	0.000	0.000	0.000
243	A	590	ARG	1	0.886	0.910	7.491	26.301	26.301	0.000	0.000	0.000	0.000
244	A	591	GLY	0	-0.015	0.005	4.346	-1.287	-1.170	-0.001	-0.040	-0.076	0.000
245	A	592	PRO	0	0.011	0.003	2.201	-27.891	-25.715	2.904	-2.137	-2.943	-0.027
246	A	593	ARG	1	0.911	0.938	2.445	27.760	31.380	5.394	-2.950	-6.064	-0.013
247	A	594	GLY	0	-0.033	-0.003	3.919	3.861	4.000	0.006	-0.040	-0.105	0.000
248	A	595	GLU	-1	-0.905	-0.942	7.756	-21.871	-21.871	0.000	0.000	0.000	0.000
249	A	596	GLY	0	-0.021	-0.022	9.761	-1.854	-1.854	0.000	0.000	0.000	0.000
250	A	597	GLY	0	-0.010	0.007	11.634	0.734	0.734	0.000	0.000	0.000	0.000
251	A	598	ALA	0	-0.001	0.006	13.411	1.133	1.133	0.000	0.000	0.000	0.000
252	A	599	MET	0	-0.028	-0.001	16.937	0.079	0.079	0.000	0.000	0.000	0.000
253	A	600	SER	0	0.024	0.001	19.508	0.089	0.089	0.000	0.000	0.000	0.000
254	A	601	GLU	-1	-0.826	-0.901	22.330	-11.862	-11.862	0.000	0.000	0.000	0.000
255	A	602	ASN	0	-0.006	0.006	25.510	0.733	0.733	0.000	0.000	0.000	0.000
256	A	603	ILE	0	0.007	0.020	22.454	0.424	0.424	0.000	0.000	0.000	0.000
257	A	604	TRP	0	0.045	0.001	22.422	0.618	0.618	0.000	0.000	0.000	0.000
258	A	605	SER	0	-0.043	-0.031	27.151	0.482	0.482	0.000	0.000	0.000	0.000
259	A	606	THR	0	0.008	-0.003	30.046	0.476	0.476	0.000	0.000	0.000	0.000
260	A	607	LEU	0	-0.006	0.004	27.057	0.316	0.316	0.000	0.000	0.000	0.000
261	A	608	ARG	1	0.869	0.918	30.538	9.942	9.942	0.000	0.000	0.000	0.000
262	A	609	LEU	0	0.002	0.021	32.772	0.334	0.334	0.000	0.000	0.000	0.000
263	A	610	ALA	0	0.035	0.011	32.921	0.281	0.281	0.000	0.000	0.000	0.000
264	A	611	LEU	0	-0.017	-0.017	31.152	0.232	0.232	0.000	0.000	0.000	0.000
265	A	612	SER	0	-0.054	-0.044	35.451	0.266	0.266	0.000	0.000	0.000	0.000
266	A	613	MET	0	-0.072	-0.029	38.306	0.183	0.183	0.000	0.000	0.000	0.000
267	A	614	LEU	0	-0.019	0.007	36.111	0.183	0.183	0.000	0.000	0.000	0.000
268	A	615	GLY	0	0.018	0.016	39.427	0.127	0.127	0.000	0.000	0.000	0.000
269	A	616	GLN	0	-0.032	-0.017	36.617	-0.051	-0.051	0.000	0.000	0.000	0.000
270	A	617	SER	0	0.015	0.001	37.020	-0.170	-0.170	0.000	0.000	0.000	0.000
271	A	618	ASP	-1	-0.887	-0.950	36.442	-8.657	-8.657	0.000	0.000	0.000	0.000
272	A	619	ALA	0	0.042	0.009	32.931	-0.254	-0.254	0.000	0.000	0.000	0.000
273	A	620	TYR	0	-0.033	-0.019	32.493	-0.277	-0.277	0.000	0.000	0.000	0.000
274	A	621	GLY	0	0.007	0.005	33.312	-0.192	-0.192	0.000	0.000	0.000	0.000
275	A	622	ALA	0	-0.010	-0.006	29.709	-0.210	-0.210	0.000	0.000	0.000	0.000
276	A	623	ALA	0	-0.002	-0.002	28.745	-0.425	-0.425	0.000	0.000	0.000	0.000
277	A	624	ASP	-1	-0.811	-0.899	28.863	-9.828	-9.828	0.000	0.000	0.000	0.000
278	A	625	ALA	0	-0.056	-0.017	29.237	-0.228	-0.228	0.000	0.000	0.000	0.000
279	A	626	ARG	1	0.807	0.886	24.000	11.294	11.294	0.000	0.000	0.000	0.000
280	A	627	ASP	-1	-0.795	-0.859	24.169	-12.255	-12.255	0.000	0.000	0.000	0.000
281	A	628	LEU	0	-0.009	-0.014	21.036	0.279	0.279	0.000	0.000	0.000	0.000
282	A	629	SER	0	-0.033	-0.006	22.770	-0.261	-0.261	0.000	0.000	0.000	0.000
283	A	630	THR	0	-0.011	-0.024	24.471	0.261	0.261	0.000	0.000	0.000	0.000
284	A	631	LEU	0	0.026	0.009	26.979	0.265	0.265	0.000	0.000	0.000	0.000
285	A	632	LEU	0	-0.035	-0.014	22.177	0.214	0.214	0.000	0.000	0.000	0.000
286	A	633	THR	0	-0.058	-0.036	26.592	0.153	0.153	0.000	0.000	0.000	0.000
287	A	634	MET	0	-0.063	-0.017	28.905	0.211	0.211	0.000	0.000	0.000	0.000
288	A	635	PHE	0	-0.035	-0.015	29.500	0.336	0.336	0.000	0.000	0.000	0.000
289	A	636	GLY	0	0.017	0.030	29.707	0.197	0.197	0.000	0.000	0.000	0.000
290	A	637	LEU	0	0.000	-0.001	24.577	-0.151	-0.151	0.000	0.000	0.000	0.000
291	A	638	PRO	0	-0.004	0.004	21.761	-0.051	-0.051	0.000	0.000	0.000	0.000
292	A	639	GLN	0	-0.004	-0.007	18.800	-1.820	-1.820	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:335:HIS)